CID 2726679

Maybridge1_006219

Structural Information

Molecular Formula

C₁₁H₁₂N₂O₂S

SMILES

COC1=CC=C(C=C1)CN2C(=O)CNC2=S

InChI

InChI=1S/C11H12N2O2S/c1-15-9-4-2-8(3-5-9)7-13-10(14)6-12-11(13)16/h2-5H,6-7H2,1H3,(H,12,16)

InChIKey

QCRLFEMRQGIQRK-UHFFFAOYSA-N

Compound name

3-[(4-methoxyphenyl)methyl]-2-sulfanylideneimidazolidin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 8
References: 1
Patents: 236.06195 Da
Monoisotopic Mass: 1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	237.069226	151.5
[M+Na]+	259.051168	160.6
[M-H]-	235.054674	154.8
[M+NH4]+	254.095773	168.6
[M+K]+	275.025108	156.0
[M+H-H2O]+	219.059210	144.6
[M+HCOO]-	281.060151	166.5
[M+CH3COO]-	295.075801	186.0
[M+Na-2H]-	257.036616	150.8
[M]+	236.06140142	151.7
[M]-	236.06249858	151.7

Literature stripe

literature stripe

Patent stripe

patents stripe